5218-3152 Screening compound: 3-(3-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

5218-3152 Screening compound: 3-(3-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
5218-3152 Screening compound: 3-(3-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5218-3152
3-(3-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5218-3152

Molecular Formula

C27H28N2O2S (C27 H28 N2 O2 S)

Compound Name

3-(3-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

IUPAC name

3-(3-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-4-one

SMILES

COc1cccc(N2C(SCC=C)=NC(c3c(CC45CCCCC5)cccc3)=C4C2=O)c1

InChI

InChI=1S/C27H28N2O2S/c1-3-16-32-26-28-24-22-13-6-5-10-19(22)18-27(14-7-4-8-15-27)23(24)25(30)29(26)20-11-9-12-21(17-20)31-2/h3,5-6,9-13,17H,1,4,7-8,14-16,18H2,2H3

InChI Key

NZLJVUPSJGTHOQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02236927

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.217

Distribution Coefficient, logD

6.204

Water Solubility, LogSw

-5.39

Polar Surface Area

32.753

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

5.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

5218-3152 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 5218-3152 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5218-3152?
Check Price and Availability of 5218-3152, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5218-3152 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5218-3152
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5218-3152
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5218-3152 available by request